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Showing NP-Card for 1-Phenyl-1,3-nonadecanedione (NP0335762)

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Record Information
Version2.0
Created at2024-09-11 03:06:48 UTC
Updated at2024-09-11 03:06:48 UTC
NP-MRD IDNP0335762
Secondary Accession NumbersNone
Natural Product Identification
Common Name1-Phenyl-1,3-nonadecanedione
Description1-Phenyl-1,3-nonadecanedione, also known as 1-benzoyl-2-octadecanone, belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. 1-Phenyl-1,3-nonadecanedione is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 1-Phenyl-1,3-nonadecanedione has been detected, but not quantified in, fats and oils. This could make 1-phenyl-1,3-nonadecanedione a potential biomarker for the consumption of these foods.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0335762 (1-Phenyl-1,3-nonadecanedione)


  Mrv0541 05061308342D          

 27 27  0  0  0  0            999 V2000
    6.4302   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 16 15  2  0  0  0  0
 17 15  1  0  0  0  0
 18 14  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  2  0  0  0  0
 21 18  1  0  0  0  0
 23 19  2  0  0  0  0
 23 20  1  0  0  0  0
 24 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  2  0  0  0  0
 27 25  2  0  0  0  0
M  END
Download

3D MOL for NP0335762 (1-Phenyl-1,3-nonadecanedione)

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3D SDF for NP0335762 (1-Phenyl-1,3-nonadecanedione)

  Mrv0541 05061308342D          

 27 27  0  0  0  0            999 V2000
    6.4302   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 16 15  2  0  0  0  0
 17 15  1  0  0  0  0
 18 14  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  2  0  0  0  0
 21 18  1  0  0  0  0
 23 19  2  0  0  0  0
 23 20  1  0  0  0  0
 24 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  2  0  0  0  0
 27 25  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0335762

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCC(=O)CC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-24(26)22-25(27)23-19-16-15-17-20-23/h15-17,19-20H,2-14,18,21-22H2,1H3

> <INCHI_KEY>
MVJPWTFBRAZGDC-UHFFFAOYSA-N

> <FORMULA>
C25H40O2

> <MOLECULAR_WEIGHT>
372.5839

> <EXACT_MASS>
372.302830524

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
48.599565711879656

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-phenylnonadecane-1,3-dione

> <ALOGPS_LOGP>
8.30

> <JCHEM_LOGP>
8.677244460333332

> <ALOGPS_LOGS>
-7.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.926501526488792

> <JCHEM_PKA_STRONGEST_BASIC>
-7.232347331897381

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
115.39689999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.43e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-phenylnonadecane-1,3-dione

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0335762 (1-Phenyl-1,3-nonadecanedione)
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PDB for NP0335762 (1-Phenyl-1,3-nonadecanedione)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      12.003  20.790   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.337  20.020   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.671  20.790   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.004  20.020   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.338  20.790   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.672  20.020   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      20.005  20.790   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      21.339  20.020   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      22.673  20.790   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      24.006  20.020   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      25.340  20.790   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      26.674  20.020   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      28.007  20.790   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      29.341  20.020   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      40.010  18.480   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      40.010  20.020   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      38.677  17.710   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      30.675  20.790   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      38.677  20.790   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      37.343  18.480   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      32.008  20.020   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      34.676  20.020   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      37.343  20.020   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      33.342  20.790   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      36.009  20.790   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      33.342  22.330   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      36.009  22.330   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   18                                                       
CONECT   15   16   17                                                       
CONECT   16   15   19                                                       
CONECT   17   15   20                                                       
CONECT   18   14   21                                                       
CONECT   19   16   23                                                       
CONECT   20   17   23                                                       
CONECT   21   18   24                                                       
CONECT   22   24   25                                                       
CONECT   23   19   20   25                                                  
CONECT   24   21   22   26                                                  
CONECT   25   22   23   27                                                  
CONECT   26   24                                                            
CONECT   27   25                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   54    0
END

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3D PDB for NP0335762 (1-Phenyl-1,3-nonadecanedione)
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SMILES for NP0335762 (1-Phenyl-1,3-nonadecanedione)
CCCCCCCCCCCCCCCCC(=O)CC(=O)C1=CC=CC=C1
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INCHI for NP0335762 (1-Phenyl-1,3-nonadecanedione)
InChI=1S/C25H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-24(26)22-25(27)23-19-16-15-17-20-23/h15-17,19-20H,2-14,18,21-22H2,1H3
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Synonyms
ValueSource
1-Benzoyl-2-octadecanoneHMDB
Chemical FormulaC25H40O2
Average Mass372.5839 Da
Monoisotopic Mass372.30283 Da
IUPAC Name1-phenylnonadecane-1,3-dione
Traditional Name1-phenylnonadecane-1,3-dione
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCCC(=O)CC(=O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C25H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-24(26)22-25(27)23-19-16-15-17-20-23/h15-17,19-20H,2-14,18,21-22H2,1H3
InChI KeyMVJPWTFBRAZGDC-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbonyl compounds  
Direct ParentAlkyl-phenylketones  
Alternative Parents
Substituents
  • Alkyl-phenylketone
    • 

  • Butyrophenone
    • 

  • Aryl alkyl ketone
    • 

  • Benzoyl
    • 

  • 1,3-diketone
    • 

  • Benzenoid
    • 

  • 1,3-dicarbonyl compound
    • 

  • Monocyclic benzene moiety
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP8.3ALOGPS
logP8.68ChemAxon
logS-7ALOGPS
pKa (Strongest Acidic)8.93ChemAxon
pKa (Strongest Basic)-7.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.14 ŲChemAxon
Rotatable Bond Count18ChemAxon
Refractivity115.4 m³·mol⁻¹ChemAxon
Polarizability48.6 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0035584  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB014276  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound67738066  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available